VegaLite support for non-periodic fields

docs/devdocs/singleshot.md

@@ -0,0 +1,80 @@
+# SingleShot1DGreensSolver
+
+Goal: solve the semi-infinite Green's function [g₀⁻¹ -V'GV]G = 1, where GV = ∑ₖφᵢᵏ λᵏ (φ⁻¹)ᵏⱼ.
+It involves solving retarded solutions to
+    [(ωI-H₀)λ - V - V'λ²] φ = 0
+We do a SVD of
+    V = WSU'
+    V' = US'W'
+where U and W are unitary, and S is diagonal with perhaps some zero
+singlular values. We write [φₛ, φᵦ] = U'φ, where the β sector has zero singular values,
+    SPᵦ = 0
+    U' = [Pₛ; Pᵦ]
+    [φₛ; φᵦ] = U'φ = [Pₛφ; Pᵦφ]
+    [Cₛₛ Cₛᵦ; Cᵦₛ Cᵦᵦ] = U'CU for any operator C
+Then
+    [λU'(ωI-H₀)U - U'VU - λ²U'VU] Uφ = 0
+    U'VU = U'WS = [Vₛₛ 0; Vᵦₛ 0]
+    U'V'U= S'W'U= [Vₛₛ' Vᵦₛ; 0 0]
+    U'(ωI-H₀)U = U'(g₀⁻¹)U = [g₀⁻¹ₛₛ g₀⁻¹ₛᵦ; g₀⁻¹ᵦₛ g₀⁻¹ᵦᵦ] = ωI - [H₀ₛₛ H₀ₛᵦ; H₀ᵦₛ H₀ᵦᵦ]
+
+The [λ(ωI-H₀) - V - λ²V'] φ = 0 problem can be solved by defining φχ = [φ,χ] = [φ, λφ] and
+solving eigenpairs A*φχ = λ B*φχ, where
+    A = [0 I; -V g₀⁻¹]
+    B = [I 0; 0 V']
+To eliminate zero or infinite λ, we reduce the problem to the s sector
+    Aₛₛ [φₛ,χₛ] = λ Bₛₛ [φₛ,χₛ]
+    Aₛₛ = [0 I; -Vₛₛ g₀⁻¹ₛₛ] + [0 0; -Σ₁ -Σ₀]
+    Bₛₛ = [I 0; 0 Vₛₛ'] + [0 0; 0 Σ₁']
+where
+    Σ₀ = g₀⁻¹ₛᵦ g₀ᵦᵦ g₀⁻¹ᵦₛ + V'ₛᵦ g₀ᵦᵦ Vᵦₛ = H₀ₛᵦ g₀ᵦᵦ H₀ᵦₛ + Vₛᵦ g₀ᵦᵦ Vᵦₛ
+    Σ₁ = - g₀⁻¹ₛᵦ g₀ᵦᵦ Vᵦₛ = H₀ₛᵦ g₀ᵦᵦ Vᵦₛ
+    g₀⁻¹ₛₛ = ωI - H₀ₛₛ
+    g₀⁻¹ₛᵦ = - H₀ₛᵦ
+Here g₀ᵦᵦ is the inverse of the bulk part of g₀⁻¹, g₀⁻¹ᵦᵦ = ωI - H₀ᵦᵦ. To compute this inverse
+efficiently, we store the Hessenberg factorization `hessbb = hessenberg(-H₀ᵦᵦ)` and use shifts.
+Then, g₀ᵦᵦ H₀ᵦₛ = (hess + ω I) \ H₀ᵦₛ and g₀ᵦᵦ Vᵦₛ = (hess + ω I) \ Vᵦₛ.
+Diagonalizing (Aₛₛ, Bₛₛ) we obtain the surface projection φₛ = Pₛφ of eigenvectors φ. The
+bulk part is
+    φᵦ = g₀ᵦᵦ (λ⁻¹Vᵦₛ - g₀⁻¹ᵦₛ) φₛ = g₀ᵦᵦ(λ⁻¹Vᵦₛ + H₀ᵦₛ) φₛ
+so that the full φ's with non-zero λ read
+    φ = U[φₛ; φᵦ] = [Pₛ' Pᵦ'][φₛ; φᵦ] = [Pₛ' + Pᵦ' g₀ᵦᵦ(λ⁻¹Vᵦₛ + H₀ᵦₛ)] φₛ = Z[λ] φₛ
+    Z[λ] = [Pₛ' + Pᵦ' g₀ᵦᵦ(λ⁻¹Vᵦₛ + H₀ᵦₛ)]
+We can complete the set with the λ=0 solutions, Vφᴿ₀ = 0 and the λ=∞ solutions V'φᴬ₀ = 0.
+Its important to note that U'φᴿ₀ = [0; φ₀ᵦᴿ] and W'φᴬ₀ = [0; φ₀ᵦ´ᴬ]
+
+By computing the velocities vᵢ = im * φᵢ'(V'λᵢ-Vλᵢ')φᵢ / φᵢ'φᵢ = 2*imag(χᵢ'Vφᵢ)/φᵢ'φᵢ we
+classify φ into retarded (|λ|<1 or v > 0) and advanced (|λ|>1 or v < 0). Then
+    φᴿ = Z[λᴿ]φₛᴿ = [φₛᴿ; φᵦᴿ]
+    U'φᴿ = [φₛᴿ; φᵦᴿ]
+    φᴬ = Z[λᴬ]φₛᴬ = [φₛᴬ; φᵦᴬ]
+    Wφᴬ = [φₛ´ᴬ; φᵦ´ᴬ]  (different from [φₛᴬ; φᵦᴬ])
+The square matrix of all retarded and advanced modes read [φᴿ φᴿ₀] and [φᴬ φᴬ₀].
+We now return to the Green's functions. The right and left semiinfinite GrV and GlV' read
+    GrV = [φᴿ φ₀ᴿ][λ 0; 0 0][φᴿ φ₀ᴿ]⁻¹ = φᴿ λ (φₛᴿ)⁻¹Pₛ
+        (used [φᴿ φ₀ᴿ] = U[φₛᴿ 0; φᵦᴿ φᴿ₀ᵦ] => [φᴿ φ₀ᴿ]⁻¹ = [φₛᴿ⁻¹ 0; -φᵦᴿ(φₛᴿ)⁻¹ (φᴿ₀ᵦ)⁻¹]U')
+    GlV´ = [φᴬ φ₀ᴬ][(λᴬ)⁻¹ 0; 0 0][φᴬ φ₀ᴬ]⁻¹ = φᴬ λ (φₛ´ᴬ)⁻¹Pₛ´
+        (used [φᴬ φᴬ₀]⁻¹ = W[φₛ´ᴬ 0; φᵦ´ᴬ φ₀ᵦ´ᴬ] => [φᴬ φ₀ᴬ]⁻¹ = [(φₛ´ᴬ)⁻¹ 0; -φᵦ´ᴬ(φₛ´ᴬ)⁻¹ (φ₀ᵦ´ᴬ)⁻¹]W')
+
+We can then write the local Green function G∞_{0} of the semiinfinite and infinite lead as
+    Gr_{1,1} = Gr = [g₀⁻¹ - V'GrV]⁻¹
+    Gl_{-1,-1} = Gl = [g₀⁻¹ - VGlV']⁻¹
+    G∞_{0} = [g₀⁻¹ - VGlV' - V'GrV]⁻¹
+    (GrV)ᴺ  = φᴿ (λᴿ)ᴺ  (φₛᴿ)⁻¹ Pₛ = χᴿ (λᴿ)ᴺ⁻¹  (φₛᴿ)⁻¹ Pₛ
+    (GlV´)ᴺ = φᴬ (λᴬ)⁻ᴺ (φₛᴬ)⁻¹ Pₛₚ = φᴬ (λᴬ)¹⁻ᴺ(χₛᴬ)⁻¹ Pₛₚ
+    φᴿ = [Pₛ' + Pᵦ' g₀ᵦᵦ ((λᴿ)⁻¹Vᵦₛ + H₀ᵦₛ)]φₛᴿ
+    φᴬ = [Pₛ' + Pᵦ' g₀ᵦᵦ ((λᴬ)Vᵦₛ + H₀ᵦₛ)]φₛᴬ
+where φₛᴿ and φₛᴬ are retarded/advanced eigenstates with eigenvalues λᴿ and λᴬ. Here Pᵦ is
+the projector onto the uncoupled V sites, VPᵦ = 0, Pₛ = 1 - Pᵦ is the surface projector of V
+and Pₛₚ is the surface projector of V'.
+
+Defining
+    GVᴺ = (GrV)ᴺ for N>0 and (GlV´)⁻ᴺ for N<0
+we have
+    Semiinifinite: G_{N,M} = (GVᴺ⁻ᴹ - GVᴺGV⁻ᴹ)G∞_{0}
+    Infinite:      G∞_{N}  = GVᴺ G∞_{0}
+Spelling it out
+    Semiinfinite right  (N,M > 0): G_{N,M} = G∞_(N-M) - (GrV)ᴺ G∞_(-M) = [GVᴺ⁻ᴹ - (GrV)ᴺ (GlV´)ᴹ]G∞_0.
+    At surface (N=M=1), G_{1,1} = Gr = (1- GrVGlV´)G∞_0 = [g₀⁻¹ - V'GrV]⁻¹
+    Semiinfinite left   (N,M < 0): G_{N,M} = G∞_(N-M) - (GlV´)⁻ᴺ G∞_(-M) = [GVᴺ⁻ᴹ - (GlV´)⁻ᴺ(GrV)⁻ᴹ]G∞_0.
+    At surface (N=M=-1), G_{1,1} = Gl = (1- GrVGlV´)G∞_0 = [g₀⁻¹ - VGlV']⁻¹

src/Quantica.jl

@@ -29,7 +29,7 @@ export sublat, bravais, lattice, dims, supercell, unitcell,
        bands, vertices,
        energies, states, degeneracy,
        momentaKPM, dosKPM, averageKPM, densityKPM, bandrangeKPM,
-       greens, greensolver
+       greens, greensolver, SingleShot1D
 
 export RegionPresets, RP, LatticePresets, LP, HamiltonianPresets, HP
 

src/bandstructure.jl

@@ -164,7 +164,7 @@ subspace(s::Spectrum, rngs) = subspace.(Ref(s), rngs)
 function subspace(s::Spectrum, rng::AbstractUnitRange)
     ε = mean(j -> s.energies[j], rng)
     ψs = view(s.states, :, rng)
-    Subspace(s.diag.orbstruct, ε, ψs)
+    return Subspace(s.diag.orbstruct, ε, ψs)
 end
 
 nsubspaces(s::Spectrum) = length(s.subs)

src/diagonalizer.jl

@@ -14,9 +14,10 @@ end
 
 struct Diagonalizer{M<:AbstractDiagonalizeMethod,F,O<:Union{OrbitalStructure,Missing}}
     method::M
-    perm::Vector{Int} # reusable permutation vector
-    matrixf::F        # functor or function matrixf(φs) that produces matrices to be diagonalized
-    orbstruct::O      # store structure of original Hamiltonian if available (to allow unflattening eigenstates)
+    matrixf::F         # functor or function matrixf(φs) that produces matrices to be diagonalized
+    orbstruct::O       # store structure of original Hamiltonian if available (to allow unflattening eigenstates)
+    perm::Vector{Int}  # reusable permutation vector
+    perm´::Vector{Int} # reusable permutation vector
 end
 
 struct NoUnflatten end
@@ -57,17 +58,17 @@ function diagonalizer(h::Union{Hamiltonian,ParametricHamiltonian}; method = Line
     matrixf = HamiltonianBlochFunctor(h, matrix, mapping)
     perm = Vector{Int}(undef, size(matrix, 2))
     orbstruct = parent(h).orbstruct
-    return Diagonalizer(method, perm, matrixf, orbstruct)
+    return Diagonalizer(method, matrixf, orbstruct, perm, copy(perm))
 end
 
 function diagonalizer(matrixf::Function, dimh; method = LinearAlgebraPackage())
     perm = Vector{Int}(undef, dimh)
-    return Diagonalizer(method, perm, matrixf, missing)
+    return Diagonalizer(method, matrixf, missing, perm, copy(perm))
 end
 
 @inline function (d::Diagonalizer)(φs, ::NoUnflatten)
     ϵ, ψ = diagonalize(d.matrixf(φs), d.method)
-    issorted(ϵ, by = real) || sorteigs!(d.perm, ϵ, ψ)
+    issorted(ϵ, by = real) || sorteigs!(ϵ, ψ, d)
     fixphase!(ψ)
     return ϵ, ψ
 end
@@ -82,11 +83,13 @@ end
 
 @inline (d::Diagonalizer)() = d(())
 
-function sorteigs!(perm, ϵ::AbstractVector, ψ::AbstractMatrix)
-    resize!(perm, length(ϵ))
-    p = sortperm!(perm, ϵ, by = real, alg = Base.DEFAULT_UNSTABLE)
-    permute!(ϵ, p)
-    Base.permutecols!!(ψ, p)
+function sorteigs!(ϵ::AbstractVector, ψ::AbstractMatrix, d)
+    p, p´ = d.perm, d.perm´
+    resize!(p, length(ϵ))
+    resize!(p´, length(ϵ))
+    sortperm!(p, ϵ, by = real, alg = Base.DEFAULT_UNSTABLE)
+    Base.permute!!(ϵ, copy!(p´, p))
+    Base.permutecols!!(ψ, copy!(p´, p))
     return ϵ, ψ
 end